GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfaguanidine 0 Sulphonamides - Sulfaguanidine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499913
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H10N4O2S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.40701164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3760 5.1250 3.8607 7.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1107 -72.9095 -77.5937 -23.3473 -19.9958 9.8065

JOB |

Energies

Energy Value Units
SCF Done: -1040.40701164 Eh
Zero-point correction 0.183208 Eh
Thermal correction to Energy 0.197098 Eh
Thermal correction to Enthalpy 0.198042 Eh
Thermal correction to Gibbs Free Energy 0.141418 Eh
Sum of electronic and zero-point Energies -1040.223803 Eh
Sum of electronic and thermal Energies -1040.209913 Eh
Sum of electronic and thermal Enthalpies -1040.208969 Eh
Sum of electronic and thermal Free Energies -1040.265593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3760 5.1250 3.8607 7.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1107 -72.9095 -77.5937 -23.3473 -19.9958 9.8065

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